HCNO+OH→HCO+HNO反应的密度泛函理论

DFT of reaction of HCNO+OH→HCO+HNO

利用密度泛函理论的B3LYP方法研究了HCNO+OH→HCO+HNO的反应机理,在6-311++G(3df,2p)水平上对反应物、中间体、过渡态和产物的几何构型进行优化。频率分析证实了各种成分存在的真实性。内禀反应坐标(IRC)揭示了上述反应的微观机理,获得了反应的活化能和反应焓变。结果表明:整个反应是多步骤完成的吸热过程,其中能量最低的中间体是IM2,反应所需的活化能是119.99 kJ/mol,理论计算的吸热值为125.24 kJ/mol。

The paper discusses the study on the reaction mechanism of HCNO ＋ OH→HCO ＋ HNO by using density functional theory. The paper introduces the optimization of the geometries of reactants, transition states, intermediates and products by employing B3 LYP/6-311 ＋ ＋G （ 3 df, 2p ） method. The calculated result agrees with experiment value. The corresponding vibration analysis was calculated at the same level. In addition, the transition-state for the reaction was conformed by the intrinsic reaction coordinate （IRC）calculation, and the reaction mechanism analyzed. The results demonstrate that the whole progress of reaction involves a multi-step and endothermic one, with the lowest energy structure of IM2, the calculated activation energy for the process of 119.99 kJ/mol, and the calculated endothermic value of 125.24 kJ/mol.